ethyl (2Z)-3-(3-cyanophenyl)-2-methylprop-2-enoate

• ChemBase ID: 297637
• Molecular Formular: C13H13NO2
• Molecular Mass: 215.24782
• Monoisotopic Mass: 215.09462866
• SMILES: CCOC(=O)/C(=C\c1cccc(c1)C#N)/C
• Canonical SMILES: CCOC(=O)/C(=C\c1cccc(c1)C#N)/C
• InChI: InChI=1S/C13H13NO2/c1-3-16-13(15)10(2)7-11-5-4-6-12(8-11)9-14/h4-8H,3H2,1-2H3/b10-7-
• InChIKey: QJDAMUGGTNWDHJ-YFHOEESVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2Z)-3-(3-cyanophenyl)-2-methylprop-2-enoate
• IUPAC Traditional name: ethyl (2Z)-3-(3-cyanophenyl)-2-methylprop-2-enoate
• Synonyms: (Z)-3-Cyano-alpha-methylcinnamic acid ethyl ester; Ethyl (Z)-3-(3-cyanophenyl)methacrylate; Ethyl (Z)-3-cyano-alpha-methylcinnamate; (Z)-3-氰基-α-甲基肉桂酸乙酯

Database IDs

• CAS Number: 288309-15-9
• MDL Number: MFCD08064263
• PubChem SID: 180683168
• PubChem CID: 42553307

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1237683
• LogD (pH = 7.4): 3.1237683
• Log P: 3.1237683
• Molar Refractivity: 62.6563 cm^3
• Polarizability: 23.800055 Å^3
• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• UN Number: UN3276
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A